First-principles calculations on the adsorption behavior of amino acids on a titanium carbide MXene

Detalhes bibliográficos
Autor(a) principal: Gouveia, José D.
Data de Publicação: 2020
Outros Autores: Novell-Leruth, Gerard, Reis, Pedro M. L. S., Viñes, Francesc, Illas, Francesc, Gomes, José R. B.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10773/30350
Resumo: Due to their vast range of promising biomedical and electronic applications, there is a growing interest in bioinorganic lamellar nanomaterials. MXenes are one such class of materials, which stand out by virtue of their demonstrated biocompatibility, pharmacological applicability, energy storage performance, and feasibility as single-molecule sensors. Here, we report on first-principles predictions, based on density functional theory, of the binding energies and ground-state configurations of six selected amino acids (AAs) adsorbed on O-terminated two-dimensional titanium carbide, Ti2CO2. We find that most AAs (aspartic acid, cysteine, glycine, and phenylalanine) prefer to adsorb via their nitrogen atom, which forms a weak bond with a surface Ti atom, with bond lengths of around 2.35 Å. In contrast, histidine and serine tend to adsorb parallel to the MXene surface, with their α carbon about 3 Å away from it. In both adsorption configurations, the adsorption energies are on the order of the tenths of an electronvolt. In addition, we find a positive, nearly linear correlation between the binding energy of each studied AA and its van der Waals volume, which suggests an adsorption dominated by van der Waals forces. This relationship allowed us to predict the adsorption energies for all of the proteinogenic AAs on the same Ti2CO2 MXene. Our analysis additionally shows that in the parallel adsorption mode there is a negligible transfer of charge density from the AA to the surface but noticeable in the N-bonded adsorption mode. In the latter, the isosurfaces of charge density differences show accumulation of shared electrons in the region between N and Ti, confirming the predicted N–Ti bond. The moderate adsorption energy values calculated, as well as the preservation of the integrity of both the AAs and the surface upon adsorption, reinforce the capability of Ti2CO2 as a promising reusable biosensor for amino acids.
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spelling First-principles calculations on the adsorption behavior of amino acids on a titanium carbide MXene2D materialsAdsorptionAmino acidBiosensorsClean MXenesDensity functional theoryTitanium carbideDue to their vast range of promising biomedical and electronic applications, there is a growing interest in bioinorganic lamellar nanomaterials. MXenes are one such class of materials, which stand out by virtue of their demonstrated biocompatibility, pharmacological applicability, energy storage performance, and feasibility as single-molecule sensors. Here, we report on first-principles predictions, based on density functional theory, of the binding energies and ground-state configurations of six selected amino acids (AAs) adsorbed on O-terminated two-dimensional titanium carbide, Ti2CO2. We find that most AAs (aspartic acid, cysteine, glycine, and phenylalanine) prefer to adsorb via their nitrogen atom, which forms a weak bond with a surface Ti atom, with bond lengths of around 2.35 Å. In contrast, histidine and serine tend to adsorb parallel to the MXene surface, with their α carbon about 3 Å away from it. In both adsorption configurations, the adsorption energies are on the order of the tenths of an electronvolt. In addition, we find a positive, nearly linear correlation between the binding energy of each studied AA and its van der Waals volume, which suggests an adsorption dominated by van der Waals forces. This relationship allowed us to predict the adsorption energies for all of the proteinogenic AAs on the same Ti2CO2 MXene. Our analysis additionally shows that in the parallel adsorption mode there is a negligible transfer of charge density from the AA to the surface but noticeable in the N-bonded adsorption mode. In the latter, the isosurfaces of charge density differences show accumulation of shared electrons in the region between N and Ti, confirming the predicted N–Ti bond. The moderate adsorption energy values calculated, as well as the preservation of the integrity of both the AAs and the surface upon adsorption, reinforce the capability of Ti2CO2 as a promising reusable biosensor for amino acids.American Chemical Society2021-09-21T00:00:00Z2020-09-21T00:00:00Z2020-09-21info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10773/30350eng2576-642210.1021/acsabm.0c00621Gouveia, José D.Novell-Leruth, GerardReis, Pedro M. L. S.Viñes, FrancescIllas, FrancescGomes, José R. B.info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-02-22T11:58:39Zoai:ria.ua.pt:10773/30350Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:02:28.593103Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv First-principles calculations on the adsorption behavior of amino acids on a titanium carbide MXene
title First-principles calculations on the adsorption behavior of amino acids on a titanium carbide MXene
spellingShingle First-principles calculations on the adsorption behavior of amino acids on a titanium carbide MXene
Gouveia, José D.
2D materials
Adsorption
Amino acid
Biosensors
Clean MXenes
Density functional theory
Titanium carbide
title_short First-principles calculations on the adsorption behavior of amino acids on a titanium carbide MXene
title_full First-principles calculations on the adsorption behavior of amino acids on a titanium carbide MXene
title_fullStr First-principles calculations on the adsorption behavior of amino acids on a titanium carbide MXene
title_full_unstemmed First-principles calculations on the adsorption behavior of amino acids on a titanium carbide MXene
title_sort First-principles calculations on the adsorption behavior of amino acids on a titanium carbide MXene
author Gouveia, José D.
author_facet Gouveia, José D.
Novell-Leruth, Gerard
Reis, Pedro M. L. S.
Viñes, Francesc
Illas, Francesc
Gomes, José R. B.
author_role author
author2 Novell-Leruth, Gerard
Reis, Pedro M. L. S.
Viñes, Francesc
Illas, Francesc
Gomes, José R. B.
author2_role author
author
author
author
author
dc.contributor.author.fl_str_mv Gouveia, José D.
Novell-Leruth, Gerard
Reis, Pedro M. L. S.
Viñes, Francesc
Illas, Francesc
Gomes, José R. B.
dc.subject.por.fl_str_mv 2D materials
Adsorption
Amino acid
Biosensors
Clean MXenes
Density functional theory
Titanium carbide
topic 2D materials
Adsorption
Amino acid
Biosensors
Clean MXenes
Density functional theory
Titanium carbide
description Due to their vast range of promising biomedical and electronic applications, there is a growing interest in bioinorganic lamellar nanomaterials. MXenes are one such class of materials, which stand out by virtue of their demonstrated biocompatibility, pharmacological applicability, energy storage performance, and feasibility as single-molecule sensors. Here, we report on first-principles predictions, based on density functional theory, of the binding energies and ground-state configurations of six selected amino acids (AAs) adsorbed on O-terminated two-dimensional titanium carbide, Ti2CO2. We find that most AAs (aspartic acid, cysteine, glycine, and phenylalanine) prefer to adsorb via their nitrogen atom, which forms a weak bond with a surface Ti atom, with bond lengths of around 2.35 Å. In contrast, histidine and serine tend to adsorb parallel to the MXene surface, with their α carbon about 3 Å away from it. In both adsorption configurations, the adsorption energies are on the order of the tenths of an electronvolt. In addition, we find a positive, nearly linear correlation between the binding energy of each studied AA and its van der Waals volume, which suggests an adsorption dominated by van der Waals forces. This relationship allowed us to predict the adsorption energies for all of the proteinogenic AAs on the same Ti2CO2 MXene. Our analysis additionally shows that in the parallel adsorption mode there is a negligible transfer of charge density from the AA to the surface but noticeable in the N-bonded adsorption mode. In the latter, the isosurfaces of charge density differences show accumulation of shared electrons in the region between N and Ti, confirming the predicted N–Ti bond. The moderate adsorption energy values calculated, as well as the preservation of the integrity of both the AAs and the surface upon adsorption, reinforce the capability of Ti2CO2 as a promising reusable biosensor for amino acids.
publishDate 2020
dc.date.none.fl_str_mv 2020-09-21T00:00:00Z
2020-09-21
2021-09-21T00:00:00Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
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status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10773/30350
url http://hdl.handle.net/10773/30350
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 2576-6422
10.1021/acsabm.0c00621
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
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dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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